XBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.51Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | C10 | sing | 1.35Å | 1.34Å | |
| C10 | O1 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | O3 | sing | 1.36Å | 1.37Å | |
| C14 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O4 | sing | 1.36Å | 1.37Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.6° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 108.5° | 109.4° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C3 | C2 | H5 | 108.4° | 109.5° |
| C2 | C3 | H7 | 108.0° | 109.4° |
| C2 | C3 | H6 | 108.0° | 109.5° |
| C3 | C4 | C5 | 114.0° | 109.5° |
| C4 | C3 | H7 | 108.0° | 109.5° |
| C4 | C3 | H6 | 108.0° | 109.5° |
| C3 | C4 | H8 | 108.3° | 109.5° |
| C3 | C4 | H9 | 108.3° | 109.4° |
| C4 | C5 | C6 | 114.0° | 109.5° |
| C5 | C4 | H8 | 108.3° | 109.5° |
| C5 | C4 | H9 | 108.3° | 109.4° |
| C4 | C5 | H11 | 108.3° | 109.5° |
| C4 | C5 | H10 | 108.3° | 109.5° |
| C5 | C6 | C7 | 114.4° | 109.5° |
| C6 | C5 | H11 | 108.3° | 109.5° |
| C6 | C5 | H10 | 108.3° | 109.4° |
| C5 | C6 | H12 | 108.2° | 109.5° |
| C5 | C6 | H13 | 108.2° | 109.5° |
| C6 | C7 | C8 | 113.3° | 109.5° |
| C7 | C6 | H12 | 108.2° | 109.5° |
| C7 | C6 | H13 | 108.2° | 109.4° |
| C6 | C7 | H14 | 108.5° | 109.5° |
| C6 | C7 | H15 | 108.5° | 109.4° |
| C7 | C8 | N1 | 113.9° | 109.5° |
| C8 | C7 | H14 | 108.5° | 109.4° |
| C8 | C7 | H15 | 108.5° | 109.5° |
| C7 | C8 | H17 | 108.4° | 109.5° |
| C7 | C8 | H16 | 108.4° | 109.5° |
| C8 | N1 | C9 | 117.2° | 120.0° |
| C8 | N1 | C10 | 125.0° | 120.0° |
| N1 | C8 | H17 | 108.3° | 109.4° |
| N1 | C8 | H16 | 108.3° | 109.5° |
| C9 | N1 | C10 | 117.8° | 120.0° |
| N1 | C9 | H19 | 109.5° | 109.4° |
| N1 | C9 | H20 | 109.5° | 109.5° |
| N1 | C9 | H18 | 109.5° | 109.5° |
| N1 | C10 | O1 | 120.9° | 120.0° |
| N1 | C10 | C11 | 119.8° | 120.0° |
| O1 | C10 | C11 | 119.2° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | C16 | 119.5° | 120.1° |
| C11 | C12 | C13 | 120.1° | 119.9° |
| C12 | C11 | C16 | 120.5° | 119.9° |
| C11 | C12 | H21 | 120.0° | 120.0° |
| C12 | C13 | O2 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.1° |
| C13 | C12 | H21 | 120.0° | 120.1° |
| O2 | C13 | C14 | 120.6° | 119.9° |
| C13 | O2 | H22 | 109.5° | 114.0° |
| C13 | C14 | O3 | 121.7° | 119.9° |
| C13 | C14 | C15 | 119.5° | 120.1° |
| O3 | C14 | C15 | 118.8° | 120.0° |
| C14 | O3 | H23 | 109.5° | 114.0° |
| C14 | C15 | O4 | 119.0° | 120.0° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| O4 | C15 | C16 | 120.2° | 120.0° |
| C15 | O4 | H24 | 109.5° | 114.0° |
| C15 | C16 | C11 | 119.3° | 119.9° |
| C15 | C16 | H25 | 120.4° | 120.1° |
| C11 | C16 | H25 | 120.3° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.4° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H11 | C5 | H10 | 109.5° | 109.5° |
| H12 | C6 | H13 | 109.5° | 109.5° |
| H14 | C7 | H15 | 109.4° | 109.5° |
| H17 | C8 | H16 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.5° |
| H19 | C9 | H18 | 109.4° | 109.5° |
| H20 | C9 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H4 | 120.6° | 120.0° |
| C1 | C2 | C3 | H5 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 108.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 118.1° | 120.0° |
| C1 | C2 | C3 | H7 | 130.2° | 60.0° |
| C1 | C2 | C3 | H6 | 11.9° | 59.9° |
| C2 | C3 | C4 | H7 | 120.8° | 120.0° |
| C2 | C3 | C4 | H6 | 120.8° | 120.0° |
| C2 | C3 | C4 | C5 | 134.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 180.0° |
| C3 | C2 | H4 | H5 | 118.1° | 120.0° |
| C2 | C3 | H7 | H6 | 117.3° | 120.0° |
| C2 | C3 | C4 | H8 | 105.3° | 60.0° |
| C2 | C3 | C4 | H9 | 13.3° | 60.0° |
| C3 | C4 | C5 | H8 | 120.6° | 120.1° |
| C3 | C4 | C5 | H9 | 120.7° | 120.0° |
| C3 | C4 | C5 | C6 | 97.1° | 180.0° |
| C4 | C3 | C2 | H4 | 11.7° | 60.0° |
| C4 | C3 | C2 | H5 | 130.4° | 60.0° |
| C4 | C3 | H7 | H6 | 117.4° | 120.0° |
| C3 | C4 | H8 | H9 | 117.9° | 120.0° |
| C3 | C4 | C5 | H11 | 23.5° | 60.0° |
| C3 | C4 | C5 | H10 | 142.2° | 60.1° |
| C4 | C5 | C6 | H11 | 120.7° | 120.0° |
| C4 | C5 | C6 | H10 | 120.7° | 120.0° |
| C4 | C5 | C6 | C7 | 150.8° | 180.0° |
| C5 | C4 | C3 | H7 | 13.2° | 60.0° |
| C5 | C4 | C3 | H6 | 105.1° | 60.0° |
| C5 | C4 | H8 | H9 | 117.9° | 120.0° |
| C4 | C5 | H11 | H10 | 117.9° | 120.0° |
| C4 | C5 | C6 | H12 | 88.5° | 60.0° |
| C4 | C5 | C6 | H13 | 30.1° | 60.0° |
| C5 | C6 | C7 | H12 | 120.7° | 120.0° |
| C5 | C6 | C7 | H13 | 120.7° | 120.0° |
| C5 | C6 | C7 | C8 | 60.2° | 180.0° |
| C6 | C5 | C4 | H8 | 142.2° | 60.0° |
| C6 | C5 | C4 | H9 | 23.6° | 60.0° |
| C6 | C5 | H11 | H10 | 117.9° | 120.0° |
| C5 | C6 | H12 | H13 | 117.8° | 120.0° |
| C5 | C6 | C7 | H14 | 179.2° | 60.0° |
| C5 | C6 | C7 | H15 | 60.4° | 60.0° |
| C6 | C7 | C8 | H14 | 120.6° | 120.0° |
| C6 | C7 | C8 | H15 | 120.6° | 120.0° |
| C6 | C7 | C8 | N1 | 141.6° | 180.0° |
| C7 | C6 | C5 | H11 | 30.1° | 60.0° |
| C7 | C6 | C5 | H10 | 88.5° | 60.0° |
| C7 | C6 | H12 | H13 | 117.8° | 120.0° |
| C6 | C7 | H14 | H15 | 118.3° | 120.0° |
| C6 | C7 | C8 | H17 | 97.8° | 60.0° |
| C6 | C7 | C8 | H16 | 21.0° | 60.0° |
| C7 | C8 | N1 | H17 | 120.6° | 120.0° |
| C7 | C8 | N1 | H16 | 120.7° | 120.0° |
| C7 | C8 | N1 | C9 | 100.0° | 90.0° |
| C7 | C8 | N1 | C10 | 80.5° | 90.0° |
| C8 | C7 | C6 | H12 | 60.6° | 60.0° |
| C8 | C7 | C6 | H13 | 179.1° | 60.0° |
| C8 | C7 | H14 | H15 | 118.3° | 120.0° |
| C7 | C8 | H17 | H16 | 118.0° | 120.0° |
| C8 | N1 | C9 | C10 | 179.6° | 180.0° |
| C8 | N1 | C10 | O1 | 175.6° | 5.5° |
| C8 | N1 | C10 | C11 | 8.3° | 174.8° |
| N1 | C8 | C7 | H14 | 21.0° | 60.0° |
| N1 | C8 | C7 | H15 | 97.8° | 60.0° |
| N1 | C8 | H17 | H16 | 118.0° | 120.0° |
| C8 | N1 | C9 | H19 | 180.0° | 90.2° |
| C8 | N1 | C9 | H20 | 60.0° | 149.8° |
| C8 | N1 | C9 | H18 | 60.0° | 29.8° |
| C9 | N1 | C10 | O1 | 3.9° | 174.5° |
| C9 | N1 | C10 | C11 | 172.2° | 5.2° |
| C9 | N1 | C8 | H17 | 139.4° | 30.0° |
| C9 | N1 | C8 | H16 | 20.7° | 150.0° |
| N1 | C9 | H19 | H20 | 120.0° | 120.0° |
| N1 | C9 | H19 | H18 | 120.0° | 120.0° |
| N1 | C9 | H20 | H18 | 120.0° | 120.0° |
| N1 | C10 | O1 | C11 | 176.1° | 179.7° |
| N1 | C10 | C11 | C12 | 94.1° | 148.9° |
| N1 | C10 | C11 | C16 | 89.0° | 31.6° |
| C10 | N1 | C8 | H17 | 40.2° | 150.0° |
| C10 | N1 | C8 | H16 | 158.9° | 30.0° |
| C10 | N1 | C9 | H19 | 0.4° | 89.8° |
| C10 | N1 | C9 | H20 | 119.6° | 30.2° |
| C10 | N1 | C9 | H18 | 120.4° | 150.2° |
| O1 | C10 | C11 | C12 | 82.1° | 30.8° |
| O1 | C10 | C11 | C16 | 94.8° | 148.7° |
| C10 | C11 | C12 | C16 | 176.9° | 179.5° |
| C10 | C11 | C12 | C13 | 177.8° | 180.0° |
| C10 | C11 | C16 | C15 | 177.7° | 180.0° |
| C10 | C11 | C12 | H21 | 2.2° | 0.2° |
| C10 | C11 | C16 | H25 | 2.2° | 0.3° |
| C11 | C12 | C13 | H21 | 180.0° | 179.8° |
| C11 | C12 | C13 | O2 | 179.1° | 179.8° |
| C11 | C12 | C13 | C14 | 0.6° | 0.2° |
| C12 | C11 | C16 | C15 | 0.9° | 0.5° |
| C12 | C11 | C16 | H25 | 179.1° | 179.8° |
| C12 | C13 | O2 | C14 | 179.6° | 180.0° |
| C12 | C13 | C14 | O3 | 178.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | C16 | 1.0° | 0.5° |
| C12 | C13 | O2 | H22 | 180.0° | 89.9° |
| O2 | C13 | C14 | O3 | 1.8° | 0.0° |
| O2 | C13 | C14 | C15 | 179.5° | 180.0° |
| O2 | C13 | C12 | H21 | 0.9° | 0.0° |
| C13 | C14 | O3 | C15 | 178.7° | 179.9° |
| C13 | C14 | C15 | O4 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H21 | 179.4° | 180.0° |
| C14 | C13 | O2 | H22 | 0.4° | 90.1° |
| C13 | C14 | O3 | H23 | 180.0° | 90.0° |
| O3 | C14 | C15 | O4 | 0.8° | 0.0° |
| O3 | C14 | C15 | C16 | 178.6° | 180.0° |
| C14 | C15 | O4 | C16 | 179.4° | 180.0° |
| C14 | C15 | C16 | C11 | 0.4° | 0.3° |
| C14 | C15 | C16 | H25 | 179.5° | 180.0° |
| C15 | C14 | O3 | H23 | 1.3° | 90.0° |
| C14 | C15 | O4 | H24 | 180.0° | 90.0° |
| O4 | C15 | C16 | C11 | 179.8° | 179.7° |
| O4 | C15 | C16 | H25 | 0.1° | 0.0° |
| C15 | C16 | C11 | H25 | 180.0° | 179.7° |
| C16 | C15 | O4 | H24 | 0.6° | 90.0° |
| C16 | C11 | C12 | H21 | 179.1° | 179.7° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.4° | 60.0° |
| H1 | C1 | C2 | H5 | 59.4° | 179.9° |
| H2 | C1 | C2 | H4 | 60.6° | 180.0° |
| H2 | C1 | C2 | H5 | 179.4° | 60.0° |
| H3 | C1 | C2 | H4 | 179.4° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 60.0° |
| H4 | C2 | C3 | H7 | 109.2° | 180.0° |
| H4 | C2 | C3 | H6 | 132.5° | 60.0° |
| H5 | C2 | C3 | H7 | 9.6° | 60.0° |
| H5 | C2 | C3 | H6 | 108.7° | 180.0° |
| H7 | C3 | C4 | H8 | 133.8° | 180.0° |
| H7 | C3 | C4 | H9 | 107.5° | 60.0° |
| H6 | C3 | C4 | H8 | 15.5° | 60.0° |
| H6 | C3 | C4 | H9 | 134.2° | 180.0° |
| H8 | C4 | C5 | H11 | 97.1° | 179.9° |
| H8 | C4 | C5 | H10 | 21.6° | 60.0° |
| H9 | C4 | C5 | H11 | 144.2° | 60.0° |
| H9 | C4 | C5 | H10 | 97.1° | 180.0° |
| H11 | C5 | C6 | H12 | 150.9° | 180.0° |
| H11 | C5 | C6 | H13 | 90.6° | 60.0° |
| H10 | C5 | C6 | H12 | 32.2° | 60.0° |
| H10 | C5 | C6 | H13 | 150.7° | 180.0° |
| H12 | C6 | C7 | H14 | 60.0° | 180.0° |
| H12 | C6 | C7 | H15 | 178.9° | 60.0° |
| H13 | C6 | C7 | H14 | 58.5° | 60.0° |
| H13 | C6 | C7 | H15 | 60.3° | 180.0° |
| H14 | C7 | C8 | H17 | 141.6° | 180.0° |
| H14 | C7 | C8 | H16 | 99.6° | 60.0° |
| H15 | C7 | C8 | H17 | 22.8° | 60.0° |
| H15 | C7 | C8 | H16 | 141.6° | 180.0° |
| H19 | C9 | H20 | H18 | 120.0° | 120.0° |
